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Dear PySCF Developers, im a undergrad student and currently try to plot the fractional charge behaviour (theoretically linear) for the H atom with several functionals. I really dont know how to handle this in PySCF as im new to this. I would be very thankful if you help me out on how to implement that. best regards and thanks in advance! |
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Replies: 4 comments
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You probably need to run uks method. Also you need to modify the |
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Thanks for the answer. To run the Code unredtricted makes sense to me, but why do i have to modify the get_occ method? |
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Can you maybe help me out with an example to get this to run? Or is it alot to implement? Thanks again! |
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The SCF iteration in pyscf supports only the integer occupancy, which is governed by the Line 52 in b556049 |
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The SCF iteration in pyscf supports only the integer occupancy, which is governed by the
get_occmethod. To assign fractional occupancy, you need to at least update get_occ . Other methods may need to be overwritten as well. see the APIspyscf/pyscf/scf/hf.py
Line 52 in b556049